ID: ALA2252030

Max Phase: Preclinical

Molecular Formula: C15H16N4O2

Molecular Weight: 284.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)N1/C(=N/C#N)NC2(C)CC1c1ccccc1O2

Standard InChI:  InChI=1S/C15H16N4O2/c1-3-13(20)19-11-8-15(2,18-14(19)17-9-16)21-12-7-5-4-6-10(11)12/h4-7,11H,3,8H2,1-2H3,(H,17,18)

Standard InChI Key:  VHUUVVHJMMGNDB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 284.32

Molecular Weight (Monoisotopic): 284.1273

AlogP: 1.91

#Rotatable Bonds: 1

Polar Surface Area: 77.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.28

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.30

References

1. Finkelstein BL, Benner EA, Hendrixson MC, Kranis KT, Rauh JJ, Sethuraman MR, McCann SF..  (2002)  Tricyclic cyanoguanidines: synthesis, site of action and insecticidal activity of a novel class of reversible acetylcholinesterase inhibitors.,  10  (3): [PMID:11814848] [10.1016/s0968-0896(01)00326-1]

Source

Source(1):

• Scientific Literature